[(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate

C20H36O7 — CID 67939117

IUPAC[(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C20H36O7/c1-3-4-5-6-7-8-9-10-11-12-18(23)25-13-16(22)20-19(24)17(14-26-20)27-15(2)21/h16-17,19-20,22,24H,3-14H2,1-2H3/t16-,17+,19-,20-/m1/s1
InChIKeyXUALMTHXAJCNDJ-PIKOESSRSA-N
MW388.50 g/mol
LogP2.50
Rot. Bonds14

About [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate

[(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate (PubChem CID 67939117) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
PubChem CID67939117
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name[(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C20H36O7/c1-3-4-5-6-7-8-9-10-11-12-18(23)25-13-16(22)20-19(24)17(14-26-20)27-15(2)21/h16-17,19-20,22,24H,3-14H2,1-2H3/t16-,17+,19-,20-/m1/s1
InChIKeyXUALMTHXAJCNDJ-PIKOESSRSA-N
XLogP2.50
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol
CID 66872055
azanylidynealumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 174874295
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol
CID 67603814
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol
CID 174945724
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 89464079
alumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 173373263
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;2-methyloxirane
CID 87933835
[(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate
CID 89150717
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride
CID 67840830
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dodecanoate
CID 10129826
[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate
CID 23527442

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate?
The IUPAC name of [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate (CID 67939117) is [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate.
What is the SMILES notation for [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate?
The canonical SMILES for [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate?
The InChIKey is XUALMTHXAJCNDJ-PIKOESSRSA-N. The full InChI is InChI=1S/C20H36O7/c1-3-4-5-6-7-8-9-10-11-12-18(23)25-13-16(22)20-19(24)17(14-26-20)27-15(2)21/h16-17,19-20,22,24H,3-14H2,1-2H3/t16-,17+,19-,20-/m1/s1.
What are the key properties of [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate?
[(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate has a molecular weight of 388.50 g/mol, XLogP of 2.50, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate is sourced from PubChem (CID 67939117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).